ACCESSION: MSBNK-Fiocruz-FIO00571
RECORD_TITLE: Caffeine; LC-ESI-QTOF; MS2; [M+H]+; CE: 40eV
DATE: 2016.01.19 (Created 2013.03.13)
AUTHORS: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
LICENSE: CC BY-NC
COPYRIGHT: (c) Research Center Rene Rachou (FIOCRUZ, Brazil)
COMMENT: [Raw Data] CBA01_Caffeine_pos_40eV.txt

CH$NAME: Caffeine
CH$COMPOUND_CLASS: Natural Product; Alkaloid
CH$FORMULA: C₈H₁₀N₄O₂
CH$EXACT_MASS: 194.08038
CH$SMILES: Cn(c2)c(C(=O)1)c(n2)N(C)C(=O)N(C)1
CH$IUPAC: InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3
CH$LINK: CAS 58-08-2
CH$LINK: CHEBI 27732
CH$LINK: KEGG C07481
CH$LINK: KNAPSACK C00001492
CH$LINK: NIKKAJI J2.330B
CH$LINK: PUBCHEM 9684
CH$LINK: INCHIKEY RYYVLZVUVIJVGH-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID0020232

AC$INSTRUMENT: maXis (Bruker Daltonics)
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 4500 V
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: COLLISION_GAS Nitrogen
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 8 l/min
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 200 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: NEBULIZER 2.0 bar
AC$CHROMATOGRAPHY: COLUMN_NAME Waters Atlantis C18 3um 2.1x150mm
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE RT
AC$CHROMATOGRAPHY: FLOW_GRADIENT 1-100%B in 10min
AC$CHROMATOGRAPHY: FLOW_RATE 200ul/min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 138.066300
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-01w0-0900000000-88cd919e5f37c53adf12
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  81.041900 177.647060 13
  82.050500 136.000000 10
  83.058700 1757.411700 132
  97.037000 174.352940 13
  108.054700 282.352940 21
  109.040000 1957.647100 148
  110.071400 6929.647000 522
  111.056600 597.411740 45
  111.074700 345.411770 26
  123.042900 11804.235000 889
  124.045400 643.764710 49
  135.067100 262.823520 20
  136.050500 345.411770 26
  138.066300 13257.647000 999
  139.069300 859.294130 65
  151.061400 140.000000 11
  154.060800 182.352940 14
  195.086700 413.411770 31
//